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Molecule
Potassium Clavulanate
CAS: 61177-45-5 · C8H9KNO5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 61177-45-5
- Molecular Formula
- C8H9KNO5
- Molecular Mass
- 238.26 g/mol
Identifiers
CAS Registry Number
61177-45-5
SMILES
O=C(O)[C@H]1/C(=C/CO)O[C@@H]2CC(=O)N21.[K]
InChI Key
FERIANDDKNFRJI-JSYANWSFSA-N
InChI
InChI=1S/C8H9NO5.K/c10-2-1-4-7(8(12)13)9-5(11)3-6(9)14-4;/h1,6-7,10H,2-3H2,(H,12,13);/b4-1-;/t6-,7-;/m1./s1
Names and Synonyms
- Potassium Clavulanate Common Name
- 4-Oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 3-(2-hydroxyethylidene)-7-oxo-, potassium salt (1:1), (2R,3Z,5R)- Synonym
- 4-Oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 3-(2-hydroxyethylidene)-7-oxo-, monopotassium salt, [2R-(2α,3Z,5α)]- Synonym
- 4-Oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 3-(2-hydroxyethylidene)-7-oxo-, monopotassium salt, (2R,3Z,5R)- Synonym
- Potassium clavulanate Synonym
- BRL 14151K Synonym
- Clavulanate potassium Synonym
- Clavulanic acid potassium salt Synonym
- Clavitesse Synonym
- Serdaxin Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 238.26 g/mol | CAS Common Chemistry |
| 239.268 g/mol | chempirical lib | |
| Canonical SMILES | [K].O=C(O)C1C(OC2N1C(=O)C2)=CCO | CAS Common Chemistry |
| InChI | InChI=1S/C8H9NO5.K/c10-2-1-4-7(8(12)13)9-5(11)3-6(9)14-4;/h1,6-7,10H,2-3H2,(H,12,13);/b4-1-;/t6-,7-;/m1./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=FERIANDDKNFRJI-JSYANWSFSA-N | CAS Common Chemistry |
| Name | Potassium clavulanate | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 87.07000000000001 Ų | RDKit |
| 87.07 Ų | RDKit | |
| 86.84 Ų | chempirical lib | |
| LogP | -1.4764000000000002 | RDKit |
| -1.4764 | RDKit | |
| Molar Refractivity | 48.682600000000015 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 238.011779068 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 238.26 g/mol. Edit any field — others recompute live.
